(4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C96H105Cl4N25O6 — CID 158276574

About (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158276574) has the molecular formula C96H105Cl4N25O6 and a molecular weight of 1846.88 g/mol. Its IUPAC name is (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158276574
• Molecular Formula: C96H105Cl4N25O6
• Molecular Weight: 1846.88 g/mol
• Exact Mass: 1843.74
• IUPAC Name: (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NCC(C(C)C)N(C)C)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC(C)(C)CO)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4(CO)CCCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(N[C@@H](C)C3CC3)cc(Nc3cccc(Cl)c3)nc12
• InChI: InChI=1S/C25H30ClN7O.C25H27ClN6O2.C23H25ClN6O2.C23H23ClN6O/c1-15(2)21(32(4)5)14-27-23-12-22(30-20-8-6-7-19(26)11-20)31-24-18(13-28-33(23)24)10-17-9-16(3)29-25(17)34;1-16-9-17(24(34)29-16)10-18-13-28-32-22(27-14-25(15-33)7-2-3-8-25)12-21(31-23(18)32)30-20-6-4-5-19(26)11-20;1-14-7-15(22(32)27-14)8-16-11-26-30-20(25-12-23(2,3)13-31)10-19(29-21(16)30)28-18-6-4-5-17(24)9-18;1-13(15-6-7-15)26-21-11-20(28-19-5-3-4-18(24)10-19)29-23-17(12-25-30(21)23)8-16-9-22(31)27-14(16)2/h6-8,10-13,15,21,27H,3,9,14H2,1-2,4-5H3,(H,29,34)(H,30,31);4-6,10-13,27,33H,1-3,7-9,14-15H2,(H,29,34)(H,30,31);4-6,8-11,25,31H,1,7,12-13H2,2-3H3,(H,27,32)(H,28,29);3-5,8,10-13,15,26H,2,6-7,9H2,1H3,(H,27,31)(H,28,29)/b2*17-10+;15-8+;16-8+/t;;;13-/m...0/s1
• InChIKey: GJRIFAPRRARDCW-HNVINBMYSA-N
• XLogP: 17.78
• TPSA: 377.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.88
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158276574) is (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCC(C(C)C)N(C)C)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC(C)(C)CO)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4(CO)CCCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(N[C@@H](C)C3CC3)cc(Nc3cccc(Cl)c3)nc12.

What is the InChIKey of (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is GJRIFAPRRARDCW-HNVINBMYSA-N. The full InChI is InChI=1S/C25H30ClN7O.C25H27ClN6O2.C23H25ClN6O2.C23H23ClN6O/c1-15(2)21(32(4)5)14-27-23-12-22(30-20-8-6-7-19(26)11-20)31-24-18(13-28-33(23)24)10-17-9-16(3)29-25(17)34;1-16-9-17(24(34)29-16)10-18-13-28-32-22(27-14-25(15-33)7-2-3-8-25)12-21(31-23(18)32)30-20-6-4-5-19(26)11-20;1-14-7-15(22(32)27-14)8-16-11-26-30-20(25-12-23(2,3)13-31)10-19(29-21(16)30)28-18-6-4-5-17(24)9-18;1-13(15-6-7-15)26-21-11-20(28-19-5-3-4-18(24)10-19)29-23-17(12-25-30(21)23)8-16-9-22(31)27-14(16)2/h6-8,10-13,15,21,27H,3,9,14H2,1-2,4-5H3,(H,29,34)(H,30,31);4-6,10-13,27,33H,1-3,7-9,14-15H2,(H,29,34)(H,30,31);4-6,8-11,25,31H,1,7,12-13H2,2-3H3,(H,27,32)(H,28,29);3-5,8,10-13,15,26H,2,6-7,9H2,1H3,(H,27,31)(H,28,29)/b2*17-10+;15-8+;16-8+/t;;;13-/m...0/s1.

What are the key properties of (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1846.88 g/mol, XLogP of 17.78, 28 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[2-(dimethylamino)-3-methylbutyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158276574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).